C20H12Cl2N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)215J
FormulaC20H12Cl2N5O3S
IUPAC InChI Key
RXNTUXPOJISOEB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15Cl2N5O3S/c21-14-1-3-18(16(9-14)13-5-8-25-26-11-13)30-19-4-2-15(10-17(19)22)31(28,29)27-20-6-7-23-12-24-20/h1-5,7-11H,6,12H2,(H,24,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)c1ccnnc1)Oc1ccc(cc1Cl)S(=O)(=O)NC1=NCN=CC1
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1820117
ChEMBL ID 2323325
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time4:10:06 (hh:mm:ss)

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